2-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 340470
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)C(N1C(=O)CCC2(C1)CCNCC2)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)C(N1CC2(CCNCC2)CCC1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-16(24-15-21(7-6-20(24)26)8-10-22-11-9-21)17-13-23-25(14-17)18-4-3-5-19(12-18)27-2/h3-5,12-14,16,22H,6-11,15H2,1-2H3
• InChIKey: MYNGRJRXWWJBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{1-[1-(3-methoxyphenyl)pyrazol-4-yl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4591727
• LogD (pH = 7.4): -0.77177244
• Log P: 1.7608602
• Molar Refractivity: 105.7118 cm^3
• Polarizability: 41.454807 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.29
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4